subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) ! Print one-electron energies and other stuff for evGW implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) integer,intent(in) :: nSCF double precision,intent(in) :: ENuc double precision,intent(in) :: EUHF double precision,intent(in) :: EcRPA double precision,intent(in) :: EcGM(nspin) double precision,intent(in) :: Conv double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: SigC(nBas,nspin) double precision,intent(in) :: Z(nBas,nspin) double precision,intent(in) :: eGW(nBas,nspin) integer :: p integer :: ispin double precision :: HOMO(nspin) double precision :: LUMO(nspin) double precision :: Gap(nspin) ! HOMO and LUMO do ispin=1,nspin if(nO(ispin) > 0) then HOMO(ispin) = eGW(nO(ispin),ispin) LUMO(ispin) = eGW(nO(ispin)+1,ispin) Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 LUMO(ispin) = eGW(1,ispin) Gap(ispin) = 0d0 end if end do ! Dump results write(*,*)'-------------------------------------------------------------------------------'& '------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation' elseif(nSCF < 100) then write(*,'(1X,A22,I2,A1,I2,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation' else write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation' end if write(*,*)'-------------------------------------------------------------------------------'& '------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' write(*,*)'-------------------------------------------------------------------------------'& '------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & '|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', & Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------'& '------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------'& '------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------'& '------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW total energy = ',ENuc + EUHF + EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy = ',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW total energy = ',ENuc + EUHF + sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy = ',sum(EcGM(:)),' au' write(*,*)'-------------------------------------------------------------------------------'& '------------------------------------------------' write(*,*) end subroutine